N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline

C20H19F3N2O3S — CID 177172300

IUPACN-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline
SMILESCc1ccc(NOc2c(F)c(F)cc3c2NS(=O)C2(C/C=C\CO3)CC2)c(F)c1
InChIInChI=1S/C20H19F3N2O3S/c1-12-4-5-15(13(21)10-12)24-28-19-17(23)14(22)11-16-18(19)25-29(26)20(7-8-20)6-2-3-9-27-16/h2-5,10-11,24-25H,6-9H2,1H3/b3-2-
InChIKeyBZMABHTUIAKFQX-IHWYPQMZSA-N
MW424.44 g/mol
LogP4.77
Rot. Bonds3

About N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline

N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline (PubChem CID 177172300) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline
PubChem CID177172300
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline
SMILESCc1ccc(NOc2c(F)c(F)cc3c2NS(=O)C2(C/C=C\CO3)CC2)c(F)c1
InChIInChI=1S/C20H19F3N2O3S/c1-12-4-5-15(13(21)10-12)24-28-19-17(23)14(22)11-16-18(19)25-29(26)20(7-8-20)6-2-3-9-27-16/h2-5,10-11,24-25H,6-9H2,1H3/b3-2-
InChIKeyBZMABHTUIAKFQX-IHWYPQMZSA-N
XLogP4.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline with MolForge

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Related Compounds

(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
CID 158323385
10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
CID 123577354
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
2-fluoro-4-methyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 130611807
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
2-ethyl-N-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 83080609
N-(2-fluoro-4-methylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31893094
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
3,4,5-triethoxy-N-(2-fluoro-4-methylphenyl)benzamide
CID 26663505
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
2-[(2-fluoro-5-methylbenzoyl)amino]-5-hydroxybenzoic acid
CID 62514253

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline?
The IUPAC name of N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline (CID 177172300) is N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline.
What is the SMILES notation for N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline?
The canonical SMILES for N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline is Cc1ccc(NOc2c(F)c(F)cc3c2NS(=O)C2(C/C=C\CO3)CC2)c(F)c1.
What is the InChIKey of N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline?
The InChIKey is BZMABHTUIAKFQX-IHWYPQMZSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-12-4-5-15(13(21)10-12)24-28-19-17(23)14(22)11-16-18(19)25-29(26)20(7-8-20)6-2-3-9-27-16/h2-5,10-11,24-25H,6-9H2,1H3/b3-2-.
What are the key properties of N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline?
N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline has a molecular weight of 424.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline is sourced from PubChem (CID 177172300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).